oxido-[(2S)-3-oxobutan-2-yl]imino-[(E)-2-phenylethenyl]azanium

C12H14N2O2 — CID 10242496

IUPACoxido-[(2S)-3-oxobutan-2-yl]imino-[(E)-2-phenylethenyl]azanium
SMILESCC(=O)[C@H](C)/N=[N+]([O-])/C=C/c1ccccc1
InChIInChI=1S/C12H14N2O2/c1-10(11(2)15)13-14(16)9-8-12-6-4-3-5-7-12/h3-10H,1-2H3/b9-8+,14-13-/t10-/m0/s1
InChIKeyHDQQRFKYBUTUIY-QKZOERHASA-N
MW218.26 g/mol
LogP2.60
Rot. Bonds4

About oxido-[(2S)-3-oxobutan-2-yl]imino-[(E)-2-phenylethenyl]azanium

oxido-[(2S)-3-oxobutan-2-yl]imino-[(E)-2-phenylethenyl]azanium (PubChem CID 10242496) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is oxido-[(2S)-3-oxobutan-2-yl]imino-[(E)-2-phenylethenyl]azanium.

Molecular Properties

Compound Nameoxido-[(2S)-3-oxobutan-2-yl]imino-[(E)-2-phenylethenyl]azanium
PubChem CID10242496
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Nameoxido-[(2S)-3-oxobutan-2-yl]imino-[(E)-2-phenylethenyl]azanium
SMILESCC(=O)[C@H](C)/N=[N+]([O-])/C=C/c1ccccc1
InChIInChI=1S/C12H14N2O2/c1-10(11(2)15)13-14(16)9-8-12-6-4-3-5-7-12/h3-10H,1-2H3/b9-8+,14-13-/t10-/m0/s1
InChIKeyHDQQRFKYBUTUIY-QKZOERHASA-N
XLogP2.60
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

oxido-(3-oxobutan-2-ylimino)-[(E)-2-phenylprop-1-enyl]azanium
CID 19782430
acetic acid;stilbene
CID 172803728
[(E)-2-nitroethenyl]benzene
CID 5284459
2-nitroethenylbenzene
CID 7626
2-nitroethenylbenzene;2-phenylethenyl acetate
CID 157123844
S-[(E,3S,4R)-4-nitro-1-phenylpent-1-en-3-yl] ethanethioate
CID 66559307
[(E)-3-nitrobut-1-enyl]benzene
CID 88669673
N-(2-phenylethenyl)acetamide
CID 54032077
N-(1-oxo-1-phenylpropan-2-yl)-1-phenylmethanimine oxide
CID 135050849
N-[(E)-3-oxo-5-phenylpent-4-en-2-yl]acetamide
CID 11680133
(E)-2-nitro-3-oxo-5-phenylpent-4-enoic acid
CID 88621285
2-(4-phenylbut-3-enyldiazenyl)propanoic acid
CID 54467050

Frequently Asked Questions

What is the IUPAC name of oxido-[(2S)-3-oxobutan-2-yl]imino-[(E)-2-phenylethenyl]azanium?
The IUPAC name of oxido-[(2S)-3-oxobutan-2-yl]imino-[(E)-2-phenylethenyl]azanium (CID 10242496) is oxido-[(2S)-3-oxobutan-2-yl]imino-[(E)-2-phenylethenyl]azanium.
What is the SMILES notation for oxido-[(2S)-3-oxobutan-2-yl]imino-[(E)-2-phenylethenyl]azanium?
The canonical SMILES for oxido-[(2S)-3-oxobutan-2-yl]imino-[(E)-2-phenylethenyl]azanium is CC(=O)[C@H](C)/N=[N+]([O-])/C=C/c1ccccc1.
What is the InChIKey of oxido-[(2S)-3-oxobutan-2-yl]imino-[(E)-2-phenylethenyl]azanium?
The InChIKey is HDQQRFKYBUTUIY-QKZOERHASA-N. The full InChI is InChI=1S/C12H14N2O2/c1-10(11(2)15)13-14(16)9-8-12-6-4-3-5-7-12/h3-10H,1-2H3/b9-8+,14-13-/t10-/m0/s1.
What are the key properties of oxido-[(2S)-3-oxobutan-2-yl]imino-[(E)-2-phenylethenyl]azanium?
oxido-[(2S)-3-oxobutan-2-yl]imino-[(E)-2-phenylethenyl]azanium has a molecular weight of 218.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxido-[(2S)-3-oxobutan-2-yl]imino-[(E)-2-phenylethenyl]azanium is sourced from PubChem (CID 10242496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).